5-ethylbenzo[d][1,3]oxathiol-2-one | 1654742-08-1

• 分子结构分类: 有机化合物 - 苯类化合物
• 英文名称: 5-ethylbenzo[d][1,3]oxathiol-2-one
• 英文别名: 5-Ethyl-1,3-benzoxathiol-2-one；5-ethyl-1,3-benzoxathiol-2-one
• CAS: 1654742-08-1
• 化学式: C₉H₈O₂S
• 分子量: 180.227
• InChiKey: OWBZTLGBRRBIBF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  51.6
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  4-乙基苯酚 在 palladium diacetate 、 sodium hydride 、 对甲苯磺酸 、 溶剂黄146 、 对苯醌 作用下， 以 N,N-二甲基甲酰胺 、 甲苯 、 mineral oil 为溶剂， 反应 13.0h， 生成 5-ethylbenzo[d][1,3]oxathiol-2-one
  参考文献：
  名称：

  钯催化的硫代氨基甲酸酯的分子内氧化CH硫化

  摘要：

  AbstractA palladium‐catalyzed intramolecular CH bond sulfuration reaction of aryl thiocarbamates has been developed. This strategy provides a new route to benzo[d][1,3]oxathiol‐2‐ones with tolerance of a wide range of substituents. Mechanistic studies suggested that the CH activation–sulfuration to afford 2‐imino‐1,3‐benzoxathiole intermediate might involve an electrophilic palladation process.magnified image

  DOI：

  10.1002/adsc.201400306

文献信息

• Albicidin derivatives, their use and synthesis
  申请人：TECHNISCHE UNIVERSITAET BERLIN

  公开号：US10308595B2

  公开（公告）日：2019-06-04

  Antibiotically active compounds characterized by general formula (I), wherein X1, BB, BC, BD, BE and X2 are building blocks with D1, D2, D3, D4 or D5 being linkers which include carbon, sulphur, nitrogen, phosphor and/or oxygen atoms and which are covalently connecting the moities BA and BB, BB and BC, BC and BD, BD and BE and BE and BF, respectively, and wherein in particular the building block BC comprises an amino acid derivative. The compounds for use in a method of treatment of diseases, in particular for use in a method of treatment of bacterial infections are also disclosed.

  抗生素活性化合物，其特征为通式(I)，其中X1、BB、BC、BD、BE和X2为结构单元，D1、D2、D3、D4或D5为连接体，包括碳原子、硫原子、氮原子、磷原子和/或氧原子，并分别以共价方式连接摩尔体BA和BB、BB和BC、BC和BD、BD和BE以及BE和BF，其中特别是结构单元BC包括氨基酸衍生物。还公开了用于疾病治疗方法，特别是用于细菌感染治疗方法的化合物。
• Palladium-Catalyzed Intramolecular Oxidative CH Sulfuration of Aryl Thiocarbamates
  作者：Yingwei Zhao、Yinjun Xie、Chungu Xia、Hanmin Huang

  DOI：10.1002/adsc.201400306

  日期：2014.8.11

  AbstractA palladium‐catalyzed intramolecular CH bond sulfuration reaction of aryl thiocarbamates has been developed. This strategy provides a new route to benzo[d][1,3]oxathiol‐2‐ones with tolerance of a wide range of substituents. Mechanistic studies suggested that the CH activation–sulfuration to afford 2‐imino‐1,3‐benzoxathiole intermediate might involve an electrophilic palladation process.magnified image